1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

C14H28N4O2S — CID 119151315

IUPAC1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCC1)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H28N4O2S/c1-15-14(16-10-12-4-3-5-12)17-11-13-6-8-18(9-7-13)21(2,19)20/h12-13H,3-11H2,1-2H3,(H2,15,16,17)
InChIKeyQFPCAGKJQMULAY-UHFFFAOYSA-N
MW316.47 g/mol
LogP0.62
Rot. Bonds5

About 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 119151315) has the molecular formula C14H28N4O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID119151315
Molecular FormulaC14H28N4O2S
Molecular Weight316.47 g/mol
Exact Mass316.19
IUPAC Name1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCC1)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H28N4O2S/c1-15-14(16-10-12-4-3-5-12)17-11-13-6-8-18(9-7-13)21(2,19)20/h12-13H,3-11H2,1-2H3,(H2,15,16,17)
InChIKeyQFPCAGKJQMULAY-UHFFFAOYSA-N
XLogP0.62
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110940713
1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111162003
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pentylguanidine;hydroiodide
CID 111130277
1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 110953290
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111392645
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109482483
1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109394139
1-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109393894
1-(4-ethylcyclohexyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109394227
tert-butyl N-[3-[[N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885840
2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111090199
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111208237

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 119151315) is 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is C/N=C(\NCC1CCC1)NCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is QFPCAGKJQMULAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2S/c1-15-14(16-10-12-4-3-5-12)17-11-13-6-8-18(9-7-13)21(2,19)20/h12-13H,3-11H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 316.47 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 119151315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).